Mrv0541 02241214552D
24 24 0 0 0 0 999 V2000
2.5171 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2889 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 0.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -1.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 1.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 -1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001190
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)
> <INCHI_KEY>
JYTUSYBCFIZPBE-UHFFFAOYSA-N
> <FORMULA>
C12H22O12
> <MOLECULAR_WEIGHT>
358.2959
> <EXACT_MASS>
358.111126168
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
32.09756098675651
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid
> <ALOGPS_LOGP>
-2.78
> <JCHEM_LOGP>
-5.180579956333334
> <ALOGPS_LOGS>
-0.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.102947959919355
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941
> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792
> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997
> <JCHEM_REFRACTIVITY>
70.68430000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.07e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001190
> <GENERIC_NAME>
Maltobionic acid
$$$$